sodium (2H5)ethyl sulfate

• ChemBase ID: 177812
• Molecular Formular: C2H5NaO4S
• Molecular Mass: 148.11347
• Monoisotopic Mass: 147.98062392
• SMILES: C(OS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: CCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
• InChIKey: RRLOOYQHUHGIRJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^2H₅)ethyl sulfate
• IUPAC Traditional name: sodium (^2H₅)ethyl sulfate
• Synonyms: Sulfuric Acid Monoethyl-d5 Ester Sodium Salt; Ethyl-d5 Sodium Sulfate; Sodium Sulfovinate-d5; Sodium Ethyl-d5 Sulfate

Database IDs

• PubChem SID: 164233722
• PubChem CID: 46782931

CALCULATED PROPERTIES

• Acid pKa: -2.082154
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4831793
• LogD (pH = 7.4): -2.4831822
• Log P: -0.106783345
• Molar Refractivity: 21.88 cm^3
• Polarizability: 9.878701 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Brown Solid
• Melting Point: >170°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S625302

A labelled metabolite of ethanol in humans and a potential biomarker of acute alcohol intake.

REFERENCES

• Jones, A., et al.: Forensic Sci. Int., 45, 217 (1990)
• Schmitt, G., et al.: J. Anal. Toxicol., 19, 91 (1990)
• Dahl, H., et al.: J. Anal. Toxicol., 26, 201 (1990)
• Stephanson, N., et al.: Ther. Drug Monit., 24, 645 (1990)
• Helander, A., et al.: Clin. Chem